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CAS Num: 000106-18-3
SMILES : O=C(OCCCC)CCCCCCCCCCC
CHEM : Dodecanoic acid, butyl ester
MOL FOR: C16 H32 O2
MOL WT : 256.43
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.76
Log Kow (Exper. database match) = 6.51
Exper. Ref: KROP,HB ET AL. (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 310.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00136 (Modified Grain method)
VP (Pa, 25 deg C) : 0.181 (Modified Grain method)
MP (exp database): -15.5 deg C
BP (exp database): 306.8 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.06006
log Kow used: 6.51 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.040752 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.97E-003 atm-m3/mole (7.07E+002 Pa-m3/mole)
Group Method: 9.96E-003 atm-m3/mole (1.01E+003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.640E-003 atm-m3/mole (7.742E+002 Pa-m3/mole)
VP: 0.00136 mm Hg (source: MPBPVP)
WS: 0.0601 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.51 (exp database)
Log Kaw used: -0.545 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.055
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0165
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3694 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2449 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9362
Biowin6 (MITI Non-Linear Model): 0.9605
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5512
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.181 Pa (0.00136 mm Hg)
Log Koa (Koawin est ): 7.055
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.65E-005
Octanol/air (Koa) model: 2.79E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000597
Mackay model : 0.00132
Octanol/air (Koa) model: 0.000223
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.5439 E-12 cm3/molecule-sec
Half-Life = 0.610 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.316 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000959 (Junge-Pankow, Mackay avg)
0.000223 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7843 L/kg (MCI method)
Log Koc: 3.894 (MCI method)
Koc : 2.887E+004 L/kg (Kow method)
Log Koc: 4.460 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.417E-002 L/mol-sec
Kb Half-Life at pH 8: 331.881 days
Kb Half-Life at pH 7: 9.086 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.588 (BCF = 387.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0815 days (HL = 0.8289 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.318 (BCF = 207.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.363 (BAF = 230.8)
log Kow used: 6.51 (expkow database)
Volatilization from Water:
Henry LC: 0.00996 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.728 hours
Half-Life from Model Lake : 153.1 hours (6.38 days)
Removal In Wastewater Treatment:
Total removal: 93.80 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 90.88 percent
Total to Air: 2.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.42 14.6 1000
Water 21.2 208 1000
Soil 72.7 416 1000
Sediment 2.72 1.87e+003 0
Persistence Time: 244 hr